CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16332_t1 (5566)

Formula C₅H₉O₈P

MW 228.1

InChIKey PPQRONHOSHZGFQ-JILPUGBVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP -2.6227

PSA 154.33

MR 41.9065

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.98854

PM7_Total_Energy_ev -3275.98745

PM7_Electronic_Energy_ev -16728.43536

PM7_Dipole_Debye 12.80401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.245

PM7_LUMO_Energy_ev 6.661

PM7_COSMO_Area_square_ang 202.69

PM7_COSMO_Volue_cubic_ang 223.22

PM7_Electron_Affinity_ev -6.661

PM7_Ionization_Energy_ev 0.245

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev 3.208

PM7_Electronigativity_ev -3.208

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 1.4901917173472343

OPENEYE_Name [(2~{R},3~{S},4~{R})-2,3,4-trihydroxy-5-oxo-pentyl] phosphate

SMILES C(C=O)(C(C(COP(=O)([O-])[O-])O)O)O

Canonical_SMILES O=C[C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O

InChI 1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/fC5H9O8P/q-2

InChI_3D 1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,8,6,10,9,7,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:23cCCCCCOOOOOO-O-OPHHHHHHHHH/rB:s1;;s1;s3s4;s1;;d2;s4;s5;;;s3;d7s11s12s13;s1;s2;s3;s3;s4;s5;s6;s9;s10;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;-6,0,0;1.5,-.866,0;-1,1,0;-2,-1,0;-5,-1,0;-5,1,0;-4,0,0;-5,0,0;0,.5,0;1.25,.433,0;-3,.5,0;-3,-.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-2.433,-1.25,0;

Duplicates ChEBI16332_t1;ChEBI16593_t1;ChEBI17363_t1;ChEBI17666_t1;ChEBI57693;ChEBI57737_t1;ChEBI57829_t1;ChEBI58121_t1;ChEBI58226_t1;ChEBI58273

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.sdf

Formula	C₅H₉O₈P
MW	228.1
InChIKey	PPQRONHOSHZGFQ-JILPUGBVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	-2.6227
PSA	154.33
MR	41.9065
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.98854
PM7_Total_Energy_ev	-3275.98745
PM7_Electronic_Energy_ev	-16728.43536
PM7_Dipole_Debye	12.80401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.245
PM7_LUMO_Energy_ev	6.661
PM7_COSMO_Area_square_ang	202.69
PM7_COSMO_Volue_cubic_ang	223.22
PM7_Electron_Affinity_ev	-6.661
PM7_Ionization_Energy_ev	0.245
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	3.208
PM7_Electronigativity_ev	-3.208
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	1.4901917173472343
OPENEYE_Name	[(2~{R},3~{S},4~{R})-2,3,4-trihydroxy-5-oxo-pentyl] phosphate
SMILES	C(C=O)(C(C(COP(=O)([O-])[O-])O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/fC5H9O8P/q-2
InChI_3D	1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,8,6,10,9,7,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:23cCCCCCOOOOOO-O-OPHHHHHHHHH/rB:s1;;s1;s3s4;s1;;d2;s4;s5;;;s3;d7s11s12s13;s1;s2;s3;s3;s4;s5;s6;s9;s10;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;-6,0,0;1.5,-.866,0;-1,1,0;-2,-1,0;-5,-1,0;-5,1,0;-4,0,0;-5,0,0;0,.5,0;1.25,.433,0;-3,.5,0;-3,-.5,0;-1,-.5,0;-2,.5,0;.433,-1.25,0;-.567,1.25,0;-2.433,-1.25,0;
Duplicates	ChEBI16332_t1;ChEBI16593_t1;ChEBI17363_t1;ChEBI17666_t1;ChEBI57693;ChEBI57737_t1;ChEBI57829_t1;ChEBI58121_t1;ChEBI58226_t1;ChEBI58273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t1.sdf